PNOF7

Warning: MAD value is too high for system 17 in set RG18 and was excluded
Warning: MAD value is too high for system 16 in set RG18 and was excluded
Warning: MAD value is too high for system 1 in set BH76 and was excluded
Warning: MAD value is too high for system 58 in set BH76 and was excluded
Warning: MAD value is too high for system 18 in set BH76 and was excluded
Warning: MAD value is too high for system 9 in set G2RC and was excluded
Warning: MAD value is too high for system 13 in set G2RC and was excluded
Warning: MAD value is too high for system 32 in set MB16-43 and was excluded
Warning: MAD value is too high for system 39 in set MB16-43 and was excluded
Warning: MAD value is too high for system 34 in set MB16-43 and was excluded
Warning: MAD value is too high for system 11 in set MB16-43 and was excluded
Warning: MAD value is too high for system 10 in set RC21 and was excluded
Warning: MAD value is too high for system 1 in set ADIM6 and was excluded
Warning: MAD value is too high for system 19 in set RSE43 and was excluded
Warning: MAD value is too high for system 24 in set PA26 and was excluded
Warning: MAD value is too high for system 10 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 27 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 6 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 28 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 22 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 14 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 34 in set HAL59 and was excluded
Warning: MAD value is too high for system 23 in set HAL59 and was excluded
Warning: MAD value is too high for system 8 in set HAL59 and was excluded
Warning: MAD value is too high for system 2 in set CARBHB12 and was excluded
Warning: MAD value is too high for system 7 in set DC13 and was excluded
Warning: MAD value is too high for system 13 in set DC13 and was excluded
Warning: MAD value is too high for system 8 in set DC13 and was excluded
Warning: MAD value is too high for system 19 in set BHPERI and was excluded
Warning: MAD value is too high for system 16 in set BHPERI and was excluded
Warning: MAD value is too high for system 18 in set BHPERI and was excluded
Warning: MAD value is too high for system 14 in set BHPERI and was excluded
Warning: MAD value is too high for system 19 in set AHB21 and was excluded
Warning: MAD value is too high for system 15 in set AHB21 and was excluded
Warning: MAD value is too high for system 6 in set AHB21 and was excluded
Warning: MAD value is too high for system 14 in set AHB21 and was excluded
Warning: MAD value is too high for system 53 in set W4-11 and was excluded
Warning: MAD value is too high for system 133 in set W4-11 and was excluded
Warning: MAD value is too high for system 54 in set W4-11 and was excluded
Warning: MAD value is too high for system 23 in set W4-11 and was excluded
Warning: MAD value is too high for system 107 in set W4-11 and was excluded
Warning: MAD value is too high for system 90 in set W4-11 and was excluded
Warning: MAD value is too high for system 73 in set W4-11 and was excluded
Warning: MAD value is too high for system 122 in set W4-11 and was excluded
Warning: MAD value is too high for system 116 in set W4-11 and was excluded
Warning: MAD value is too high for system 5 in set PNICO23 and was excluded
Warning: MAD value is too high for system 1 in set YBDE18 and was excluded
Warning: MAD value is too high for system 5 in set YBDE18 and was excluded
Warning: MAD value is too high for system 13 in set YBDE18 and was excluded
Warning: MAD value is too high for system 3 in set YBDE18 and was excluded
Warning: MAD value is too high for system 32 in set S66 and was excluded
Warning: MAD value is too high for system 10 in set S66 and was excluded
Warning: MAD value is too high for system 10 in set ICONF and was excluded
Warning: MAD value is too high for system 12 in set WCPT18 and was excluded

Mean Absolute Deviation (MAD) of the set

• Computed as the sum of all Absolute Deviations (AD) divided by 100 (the number of reactions on the set).

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MAD ‘Slim16’ = ‘13.89’ kcal/mol

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Contribution of each subset to Mean Absolute Deviation of the set

The following plot indicates the contribution of each subset to the MAD of the whole set.

• Computed as the sum of the Absolute Deviations of each subset divided by 100.

• The sum of each bar result in MAD_’Slim16’

Mean Absolute Deviation per subset

The following plot indicates the MAD of each subset.

• Computed as the sum of the Absolute Deviations of each subset divided by the number of reactions in the subset.

/home/jfhlewyee/anaconda3/envs/jb/lib/python3.13/site-packages/numpy/_core/fromnumeric.py:3860: RuntimeWarning: Mean of empty slice.
  return _methods._mean(a, axis=axis, dtype=dtype,
/home/jfhlewyee/anaconda3/envs/jb/lib/python3.13/site-packages/numpy/_core/_methods.py:145: RuntimeWarning: invalid value encountered in scalar divide
  ret = ret.dtype.type(ret / rcount)